smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C1C(C(=O)[O-])C(C(=O)[O-])C1C(=O)[O-]	ZINC000000161360	188099131	/nfs/dbraw/zinc/09/91/31/188099131.db2.gz	CURBACXRQKTCKZ-UHFFFAOYSA-N	-4	0	232.144	-1.197	50	0	in-vitro	BAAARL
C[C@@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000000901307	342694417	/nfs/dbraw/zinc/69/44/17/342694417.db2.gz	YNOXCRMFGMSKIJ-CLTAVNFZSA-N	-3	0	206.150	-1.003	50	0	endogenous,in-man	BAAARL
O=C([O-])CCNc1n[nH]c(=O)[n-]c1=O	ZINC000001044112	182448354	/nfs/dbraw/zinc/44/83/54/182448354.db2.gz	XNGPOEDDHLRSKP-UHFFFAOYSA-N	-2	0	200.154	-1.655	50	0		BAAARL
O=C([O-])C(O)=C(C(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC000001529331	383902795	/nfs/dbraw/zinc/90/27/95/383902795.db2.gz	YILAUJBAPQXZGM-JCYAYHJZSA-N	-3	0	206.106	-2.214	50	0	in-vitro	BAAARL
O=C([O-])C(O)=C(C(=O)[O-])[C@H](O)C(=O)[O-]	ZINC000001529332	182421441	/nfs/dbraw/zinc/42/14/41/182421441.db2.gz	YILAUJBAPQXZGM-NCGGTJAESA-N	-3	0	206.106	-2.214	50	0	in-vitro	BAAARL
O=C([O-])C(O)=C(C(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC000001529333	383902424	/nfs/dbraw/zinc/90/24/24/383902424.db2.gz	YILAUJBAPQXZGM-NHYDCYSISA-N	-3	0	206.106	-2.214	50	0	in-vitro	BAAARL
O=C([O-])C(O)=C(C(=O)[O-])[C@H](O)C(=O)[O-]	ZINC000001529334	383901661	/nfs/dbraw/zinc/90/16/61/383901661.db2.gz	YILAUJBAPQXZGM-LWMBPPNESA-N	-3	0	206.106	-2.214	50	0	in-vitro	BAAARL
O=C(CO)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000001529626	574411173	/nfs/dbraw/zinc/41/11/73/574411173.db2.gz	FNZLKVNUWIIPSJ-WHFBIAKZSA-N	-2	0	230.109	-2.621	50	0	endogenous,in-vivo	BAAARL
O=C(CO)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000001532567	574411207	/nfs/dbraw/zinc/41/12/07/574411207.db2.gz	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	-2	0	230.109	-2.621	50	0	endogenous,in-man	BAAARL
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000001549593	182528628	/nfs/dbraw/zinc/52/86/28/182528628.db2.gz	DSLZVSRJTYRBFB-ZNIBRBMXSA-N	-2	0	210.138	-3.401	50	0	endogenous,in-man	BAAARL
O=C([O-])[C@@H]1[C@H]2O[C@H]2[C@H]2O[C@H]2[C@H]1C(=O)[O-]	ZINC000001557395	342702871	/nfs/dbraw/zinc/70/28/71/342702871.db2.gz	PGOTVOVRJOWWCM-BVSGAQNKSA-N	-2	0	200.146	-1.064	50	0		BAAARL
O=C([O-])CNC(=O)CCCC(=O)NCC(=O)[O-]	ZINC000001618084	387114574	/nfs/dbraw/zinc/11/45/74/387114574.db2.gz	WOACFZHTODURQC-UHFFFAOYSA-N	-2	0	246.219	-1.442	50	0		BAAARL
O=C([O-])C(CC(C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001628113	187301696	/nfs/dbraw/zinc/30/16/96/187301696.db2.gz	NJEVMKZODGWUQT-UHFFFAOYSA-N	-4	0	220.133	-1.053	50	0		BAAARL
O=C([O-])C[C@](O)(C(=O)[O-])[C@H](O)C(=O)[O-]	ZINC000001656421	383918574	/nfs/dbraw/zinc/91/85/74/383918574.db2.gz	ZMJBYMUCKBYSCP-AWFVSMACSA-N	-3	0	208.122	-2.278	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@@](O)(C(=O)[O-])[C@H](O)C(=O)[O-]	ZINC000001656422	383919013	/nfs/dbraw/zinc/91/90/13/383919013.db2.gz	ZMJBYMUCKBYSCP-CVYQJGLWSA-N	-3	0	208.122	-2.278	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@](O)(C(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC000001656423	182487003	/nfs/dbraw/zinc/48/70/03/182487003.db2.gz	ZMJBYMUCKBYSCP-BBIVZNJYSA-N	-3	0	208.122	-2.278	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@@](O)(C(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC000001656424	383917145	/nfs/dbraw/zinc/91/71/45/383917145.db2.gz	ZMJBYMUCKBYSCP-DZSWIPIPSA-N	-3	0	208.122	-2.278	50	0	endogenous,in-man	BAAARL
O=c1c2cc3c(cc2c(=O)n1[O-])c(=O)n([O-])c3=O	ZINC000001693256	182987003	/nfs/dbraw/zinc/98/70/03/182987003.db2.gz	VBBUVIWLZBAEEF-UHFFFAOYSA-N	-2	0	248.150	-1.613	50	0		BAAARL
O=S(=O)([O-])CC1(CS(=O)(=O)[O-])COC1	ZINC000001725633	182901574	/nfs/dbraw/zinc/90/15/74/182901574.db2.gz	LGASROCSHXBTOT-UHFFFAOYSA-N	-2	0	246.262	-1.221	50	0		BAAARL
O=C([O-])CN(CC(=O)[O-])C[P@](=O)([O-])O	ZINC000001787697	383936361	/nfs/dbraw/zinc/93/63/61/383936361.db2.gz	AZIHIQIVLANVKD-UHFFFAOYSA-N	-3	0	227.109	-1.407	50	0	in-vitro	BAAARL
O=C([O-])CCCNc1n[nH]c(=O)[n-]c1=O	ZINC000001808108	387818102	/nfs/dbraw/zinc/81/81/02/387818102.db2.gz	IEFQSCKFGFPONZ-UHFFFAOYSA-N	-2	0	214.181	-1.265	50	0		BAAARL
[NH3+][C@@H](CCC(=O)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000001856587	342713160	/nfs/dbraw/zinc/71/31/60/342713160.db2.gz	GWOPGJQZELPHHS-BYPYZUCNSA-N	-2	0	240.152	-1.570	50	0		BAAARL
[NH3+][C@H](CCC(=O)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000001856588	342713105	/nfs/dbraw/zinc/71/31/05/342713105.db2.gz	GWOPGJQZELPHHS-SCSAIBSYSA-N	-2	0	240.152	-1.570	50	0		BAAARL
CC(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001898020	359022935	/nfs/dbraw/zinc/02/29/35/359022935.db2.gz	WNPAVPZDGCZLRC-YFKPBYRVSA-N	-2	0	232.192	-1.833	50	0		BAAARL
NC(=S)NN(CC(=O)[O-])CC(=O)[O-]	ZINC000001958509	181318860	/nfs/dbraw/zinc/31/88/60/181318860.db2.gz	NYYRYVYUQSPOHM-UHFFFAOYSA-N	-2	0	207.211	-1.794	50	0		BAAARL
O=C([O-])CNC(=O)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002090496	388535686	/nfs/dbraw/zinc/53/56/86/388535686.db2.gz	USSGVMDFOPENJO-VKHMYHEASA-N	-2	0	234.164	-3.251	50	0		BAAARL
O=C([O-])CNC(=O)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000002090498	363102445	/nfs/dbraw/zinc/10/24/45/363102445.db2.gz	USSGVMDFOPENJO-GSVOUGTGSA-N	-2	0	234.164	-3.251	50	0		BAAARL
CC(=O)NCCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000002124216	187300100	/nfs/dbraw/zinc/30/01/00/187300100.db2.gz	VKVCBIXINVBMOK-ZCFIWIBFSA-N	-2	0	246.219	-1.443	50	0		BAAARL
O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000002527900	182443285	/nfs/dbraw/zinc/44/32/85/182443285.db2.gz	UWRBFYBQPCJRRL-UHFFFAOYSA-N	-2	0	205.166	-1.068	50	0		BAAARL
C[C@@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000002572371	342725036	/nfs/dbraw/zinc/72/50/36/342725036.db2.gz	YNOXCRMFGMSKIJ-NOWQDGDBSA-N	-3	0	206.150	-1.003	50	0	endogenous,in-man	BAAARL
C[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000002572383	342725052	/nfs/dbraw/zinc/72/50/52/342725052.db2.gz	YNOXCRMFGMSKIJ-NFNCENRGSA-N	-3	0	206.150	-1.003	50	0	endogenous,in-man	BAAARL
[NH3+]C1(C(=O)[O-])C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000002575698	181330019	/nfs/dbraw/zinc/33/00/19/181330019.db2.gz	FERIKTBTNCSGJS-IMJSIDKUSA-N	-2	0	217.177	-1.036	50	0	in-vitro	BAAARL
O=C([O-])CNC(=O)CNc1n[nH]c(=O)[n-]c1=O	ZINC000002581481	383977634	/nfs/dbraw/zinc/97/76/34/383977634.db2.gz	SYOWHTRETFMRLX-UHFFFAOYSA-N	-2	0	243.179	-2.929	50	0		BAAARL
CC(C)[C@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000002686107	187474181	/nfs/dbraw/zinc/47/41/81/187474181.db2.gz	CWVFDJILMIIINC-BYPYZUCNSA-N	-2	0	228.208	-1.021	50	0		BAAARL
CC(C)[C@@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000002686108	167436793	/nfs/dbraw/zinc/43/67/93/167436793.db2.gz	CWVFDJILMIIINC-SCSAIBSYSA-N	-2	0	228.208	-1.021	50	0		BAAARL
O=C([O-])c1nsnc1[C@H](O)[C@H](O)C(=O)[O-]	ZINC000003100656	367813398	/nfs/dbraw/zinc/81/33/98/367813398.db2.gz	XQRRMXXBIQWFFG-IMJSIDKUSA-N	-2	0	234.189	-1.285	50	0		BAAARL
O=C([O-])c1nsnc1[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000003100657	367813558	/nfs/dbraw/zinc/81/35/58/367813558.db2.gz	XQRRMXXBIQWFFG-DMTCNVIQSA-N	-2	0	234.189	-1.285	50	0		BAAARL
O=C([O-])c1nsnc1[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000003100658	367813511	/nfs/dbraw/zinc/81/35/11/367813511.db2.gz	XQRRMXXBIQWFFG-IUYQGCFVSA-N	-2	0	234.189	-1.285	50	0		BAAARL
O=C([O-])c1nsnc1[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000003100659	182598238	/nfs/dbraw/zinc/59/82/38/182598238.db2.gz	XQRRMXXBIQWFFG-QWWZWVQMSA-N	-2	0	234.189	-1.285	50	0		BAAARL
O=C([O-])CCc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000003208092	182434980	/nfs/dbraw/zinc/43/49/80/182434980.db2.gz	YARSJLGLRSDQOK-UHFFFAOYSA-N	-2	0	200.150	-1.167	50	0		BAAARL
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000003581021	342734703	/nfs/dbraw/zinc/73/47/03/342734703.db2.gz	DSLZVSRJTYRBFB-GJPGBQJBSA-N	-2	0	210.138	-3.401	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@](O)(C(=O)[O-])[C@H](F)C(=O)[O-]	ZINC000003634656	384021287	/nfs/dbraw/zinc/02/12/87/384021287.db2.gz	DGXLYHAWEBCTRU-AWFVSMACSA-N	-3	0	210.113	-1.301	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@@](O)(C(=O)[O-])[C@H](F)C(=O)[O-]	ZINC000003634658	384020700	/nfs/dbraw/zinc/02/07/00/384020700.db2.gz	DGXLYHAWEBCTRU-CVYQJGLWSA-N	-3	0	210.113	-1.301	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@](O)(C(=O)[O-])[C@@H](F)C(=O)[O-]	ZINC000003634659	384021370	/nfs/dbraw/zinc/02/13/70/384021370.db2.gz	DGXLYHAWEBCTRU-BBIVZNJYSA-N	-3	0	210.113	-1.301	50	0	endogenous,in-man	BAAARL
O=C([O-])C[C@@](O)(C(=O)[O-])[C@@H](F)C(=O)[O-]	ZINC000003634661	384020595	/nfs/dbraw/zinc/02/05/95/384020595.db2.gz	DGXLYHAWEBCTRU-DZSWIPIPSA-N	-3	0	210.113	-1.301	50	0	endogenous,in-man	BAAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000003861122	342738428	/nfs/dbraw/zinc/73/84/28/342738428.db2.gz	UFOIOXZLTXNHQH-DUHBMQHGSA-N	-4	0	248.143	-1.675	50	0		BAAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000003861123	188275342	/nfs/dbraw/zinc/27/53/42/188275342.db2.gz	UFOIOXZLTXNHQH-LLEIAEIESA-N	-4	0	248.143	-1.675	50	0		BAAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000003861124	188101543	/nfs/dbraw/zinc/10/15/43/188101543.db2.gz	UFOIOXZLTXNHQH-AJSXGEPRSA-N	-4	0	248.143	-1.675	50	0		BAAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000003861125	187927567	/nfs/dbraw/zinc/92/75/67/187927567.db2.gz	UFOIOXZLTXNHQH-GNSDDBTRSA-N	-4	0	248.143	-1.675	50	0		BAAARL
C[C@@](O)(CO)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869215	342738653	/nfs/dbraw/zinc/73/86/53/342738653.db2.gz	XMWHRVNVKDKBRG-CRCLSJGQSA-N	-2	0	216.126	-1.800	50	0	in-vitro,metabolite	BAAARL
C[C@@](O)(C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000003869726	347630251	/nfs/dbraw/zinc/63/02/51/347630251.db2.gz	HHKPKXCSHMJWCF-NOWQDGDBSA-N	-3	0	206.150	-1.003	50	0	metabolite,world	BAAARL
C[C@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000003869734	342738664	/nfs/dbraw/zinc/73/86/64/342738664.db2.gz	YNOXCRMFGMSKIJ-WVBDSBKLSA-N	-3	0	206.150	-1.003	50	0	endogenous,in-man	BAAARL
O=P([O-])([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000003869830	384031624	/nfs/dbraw/zinc/03/16/24/384031624.db2.gz	KBDKAJNTYKVSEK-VPENINKCSA-N	-2	0	214.110	-1.436	50	0	endogenous,in-man	BAAARL
C[C@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000003902808	176938337	/nfs/dbraw/zinc/93/83/37/176938337.db2.gz	FOBYFMSGKFYQSX-REOHCLBHSA-N	-2	0	200.154	-1.657	50	0		BAAARL
C[C@@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000003902809	342739390	/nfs/dbraw/zinc/73/93/90/342739390.db2.gz	FOBYFMSGKFYQSX-UWTATZPHSA-N	-2	0	200.154	-1.657	50	0		BAAARL
[NH3+]C1(C(=O)[O-])C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000003995852	181329667	/nfs/dbraw/zinc/32/96/67/181329667.db2.gz	FERIKTBTNCSGJS-QWWZWVQMSA-N	-2	0	217.177	-1.036	50	0	in-vitro	BAAARL
C[C@@H]1O[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004095540	384038974	/nfs/dbraw/zinc/03/89/74/384038974.db2.gz	PTVXQARCLQPGIR-KGJVWPDLSA-N	-2	0	244.136	-2.077	50	0	endogenous,in-man	BAAARL
C[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004095989	384037976	/nfs/dbraw/zinc/03/79/76/384037976.db2.gz	PTVXQARCLQPGIR-SXUWKVJYSA-N	-2	0	244.136	-2.077	50	0	endogenous,in-man	BAAARL
O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	ZINC000004096190	384040139	/nfs/dbraw/zinc/04/01/39/384040139.db2.gz	KTVPXOYAKDPRHY-AIHAYLRMSA-N	-2	0	230.109	-2.465	50	0	endogenous,in-man	BAAARL
O=P([O-])([O-])OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	ZINC000004097095	384039932	/nfs/dbraw/zinc/03/99/32/384039932.db2.gz	UQJFZAAGZAYVKZ-ZXXMMSQZSA-N	-2	0	244.136	-2.075	50	0	in-vitro,metabolite	BAAARL
O=P([O-])([O-])OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	ZINC000004097096	384039431	/nfs/dbraw/zinc/03/94/31/384039431.db2.gz	UQJFZAAGZAYVKZ-KAZBKCHUSA-N	-2	0	244.136	-2.075	50	0	in-vivo,metabolite	BAAARL
N[N-]S(=O)(=O)c1n[nH]c(=O)[n-]c1=O	ZINC000004158625	372154713	/nfs/dbraw/zinc/15/47/13/372154713.db2.gz	FZPIEWGOLPEPCF-UHFFFAOYSA-N	-2	0	207.171	-3.390	50	0		BAAARL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000004228268	384048547	/nfs/dbraw/zinc/04/85/47/384048547.db2.gz	YXJDFQJKERBOBM-TXICZTDVSA-N	-2	0	230.109	-2.465	50	0	endogenous,in-man	BAAARL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000004228289	384047741	/nfs/dbraw/zinc/04/77/41/384047741.db2.gz	YXJDFQJKERBOBM-AIHAYLRMSA-N	-2	0	230.109	-2.465	50	0	in-vitro	BAAARL
O=S(=O)([O-])[C@@H](O)[C@H](O)S(=O)(=O)[O-]	ZINC000004261826	342745675	/nfs/dbraw/zinc/74/56/75/342745675.db2.gz	HADMFXUIQRIRMV-JCYAYHJZSA-N	-2	0	222.196	-2.601	50	0		BAAARL
O=S(=O)([O-])[C@@H](O)[C@@H](O)S(=O)(=O)[O-]	ZINC000004261827	342745628	/nfs/dbraw/zinc/74/56/28/342745628.db2.gz	HADMFXUIQRIRMV-XIXRPRMCSA-N	-2	0	222.196	-2.601	50	0		BAAARL
O=C([O-])CC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004557438	384069393	/nfs/dbraw/zinc/06/93/93/384069393.db2.gz	AINPCLWBWFSAQV-BYPYZUCNSA-N	-2	0	205.166	-1.021	50	0		BAAARL
O=C([O-])CC[NH2+][C@H](CC(=O)[O-])C(=O)[O-]	ZINC000004557439	384069949	/nfs/dbraw/zinc/06/99/49/384069949.db2.gz	AINPCLWBWFSAQV-SCSAIBSYSA-N	-2	0	205.166	-1.021	50	0		BAAARL
O=C([O-])[C@H]1[C@@H]2O[C@@H]([C@@H]3O[C@@H]32)[C@H]1C(=O)[O-]	ZINC000004811872	182523779	/nfs/dbraw/zinc/52/37/79/182523779.db2.gz	FMRCEJUVGXALMV-SPNMXKBISA-N	-2	0	200.146	-1.064	50	0		BAAARL
O=C([O-])[C@@H]1[C@H]2O[C@H]([C@H]3O[C@H]32)[C@H]1C(=O)[O-]	ZINC000004811873	344274566	/nfs/dbraw/zinc/27/45/66/344274566.db2.gz	FMRCEJUVGXALMV-NTNHSIQDSA-N	-2	0	200.146	-1.064	50	0		BAAARL
O=C([O-])C[C@H]([NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000005131744	384100009	/nfs/dbraw/zinc/10/00/09/384100009.db2.gz	PQHYOGIRXOKOEJ-IMJSIDKUSA-N	-3	0	249.175	-1.568	50	0		BAAARL
O=C([O-])C[C@@H]([NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000005131745	384101765	/nfs/dbraw/zinc/10/17/65/384101765.db2.gz	PQHYOGIRXOKOEJ-ZXZARUISSA-N	-3	0	249.175	-1.568	50	0		BAAARL
O=C([O-])C[C@@H]([NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000005131908	384100367	/nfs/dbraw/zinc/10/03/67/384100367.db2.gz	PQHYOGIRXOKOEJ-QWWZWVQMSA-N	-3	0	249.175	-1.568	50	0		BAAARL
O=S(=O)([O-])CC[C@@H](O)S(=O)(=O)[O-]	ZINC000005217387	342760252	/nfs/dbraw/zinc/76/02/52/342760252.db2.gz	PFEHYGDNXTWNDD-VKHMYHEASA-N	-2	0	220.224	-1.530	50	0		BAAARL
CC(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000005383079	191122275	/nfs/dbraw/zinc/12/22/75/191122275.db2.gz	WNPAVPZDGCZLRC-RXMQYKEDSA-N	-2	0	232.192	-1.833	50	0		BAAARL
O=C([O-])CNC(=O)CCC(=O)NCC(=O)[O-]	ZINC000005479797	386515387	/nfs/dbraw/zinc/51/53/87/386515387.db2.gz	LUYWFGWEDPEJNS-UHFFFAOYSA-N	-2	0	232.192	-1.832	50	0		BAAARL
O=C([O-])CCN(CC(=O)[O-])C[P@](=O)([O-])O	ZINC000005479804	386674398	/nfs/dbraw/zinc/67/43/98/386674398.db2.gz	CBHXEJUOZATVLT-UHFFFAOYSA-N	-3	0	241.136	-1.017	50	0		BAAARL
O=C([O-])[C@H]1[C@H]2O[C@H]([C@H]3O[C@H]32)[C@H]1C(=O)[O-]	ZINC000005670104	346736448	/nfs/dbraw/zinc/73/64/48/346736448.db2.gz	FMRCEJUVGXALMV-XBQGMCBBSA-N	-2	0	200.146	-1.064	50	0		BAAARL
O=S(=O)([O-])CC[C@H](O)S(=O)(=O)[O-]	ZINC000005828879	342770477	/nfs/dbraw/zinc/77/04/77/342770477.db2.gz	PFEHYGDNXTWNDD-GSVOUGTGSA-N	-2	0	220.224	-1.530	50	0		BAAARL
O=P([O-])([O-])OC[C@H](O)[C@H](O)CO	ZINC000005975509	537869819	/nfs/dbraw/zinc/86/98/19/537869819.db2.gz	QRDCEYBRRFPBMZ-DMTCNVIQSA-N	-2	0	202.099	-2.190	50	0	in-vitro	BAAARL
O=C([O-])CN(CC(=O)[O-])[C@H]1N=NNN1	ZINC000006013664	351375552	/nfs/dbraw/zinc/37/55/52/351375552.db2.gz	PUXCWZDDGYAYAS-UHFFFAOYSA-N	-2	0	203.158	-1.784	50	0		BAAARL
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000006072527	182504230	/nfs/dbraw/zinc/50/42/30/182504230.db2.gz	DSLZVSRJTYRBFB-GNSDDBTRSA-N	-2	0	210.138	-3.401	50	0	endogenous,in-man	BAAARL
O=S(=O)([O-])[C@H](O)[C@@H](O)S(=O)(=O)[O-]	ZINC000008612805	384205246	/nfs/dbraw/zinc/20/52/46/384205246.db2.gz	HADMFXUIQRIRMV-LWMBPPNESA-N	-2	0	222.196	-2.601	50	0		BAAARL
O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000012359024	182504318	/nfs/dbraw/zinc/50/43/18/182504318.db2.gz	DSLZVSRJTYRBFB-DUHBMQHGSA-N	-2	0	210.138	-3.401	50	0	endogenous,in-man	BAAARL
Cn1ncc(C(=O)[O-])c1C(=O)NCC(=O)[O-]	ZINC000012397349	384857840	/nfs/dbraw/zinc/85/78/40/384857840.db2.gz	MAECOIXEDORRRS-UHFFFAOYSA-N	-2	0	227.176	-1.067	50	0		BAAARL
O=P([O-])([O-])OC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000013516910	384363232	/nfs/dbraw/zinc/36/32/32/384363232.db2.gz	XYTKBMAMGDBXPU-AZGQCCRYSA-N	-2	0	244.136	-2.423	50	0	in-vitro	BAAARL
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000013533920	342867281	/nfs/dbraw/zinc/86/72/81/342867281.db2.gz	DSLZVSRJTYRBFB-AJSXGEPRSA-N	-2	0	210.138	-3.401	50	0	endogenous,in-man	BAAARL
O=C([O-])[C@H]1[C@H]2O[C@H]([C@H]3O[C@H]32)[C@@H]1C(=O)[O-]	ZINC000018060935	342930916	/nfs/dbraw/zinc/93/09/16/342930916.db2.gz	FMRCEJUVGXALMV-WZWPATEWSA-N	-2	0	200.146	-1.064	50	0		BAAARL
CC([NH3+])(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000020462611	397965593	/nfs/dbraw/zinc/96/55/93/397965593.db2.gz	GPCTYPSWRBUGFH-UHFFFAOYSA-N	-3	0	205.043	-1.026	50	0		BAAARL
NC(=O)CNS(=O)(=O)c1ccc(C(=O)[O-])o1	ZINC000020593294	181235643	/nfs/dbraw/zinc/23/56/43/181235643.db2.gz	FEMCASPUILNZKK-UHFFFAOYSA-N	-2	0	248.216	-1.259	50	0		BAAARL
NC(N)N=Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	ZINC000025575085	181191479	/nfs/dbraw/zinc/19/14/79/181191479.db2.gz	FGHGBOPRKGUCGL-UHFFFAOYSA-N	-2	0	239.191	-1.290	50	0		BAAARL
O=C([O-])[C@@H]1[C@@H]2O[C@@H]2[C@H]2O[C@H]2[C@H]1C(=O)[O-]	ZINC000025626062	343093535	/nfs/dbraw/zinc/09/35/35/343093535.db2.gz	PGOTVOVRJOWWCM-IGZLJULPSA-N	-2	0	200.146	-1.064	50	0		BAAARL
O=C(CO)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000030320708	343165949	/nfs/dbraw/zinc/16/59/49/343165949.db2.gz	FNZLKVNUWIIPSJ-RFZPGFLSSA-N	-2	0	230.109	-2.621	50	0	endogenous,in-man	BAAARL
Nc1nc2[n-]c(=O)c(C(=O)[O-])nc2c(=O)[nH]1	ZINC000031623577	181795101	/nfs/dbraw/zinc/79/51/01/181795101.db2.gz	WFICTSPBINOLJT-UHFFFAOYSA-N	-2	0	223.148	-1.349	50	0	biogenic,in-vitro	BAAARL
O=S(=O)([O-])CCN(O)CCS(=O)(=O)[O-]	ZINC000034582806	182901356	/nfs/dbraw/zinc/90/13/56/182901356.db2.gz	KDWGEPODFRBACT-UHFFFAOYSA-N	-2	0	249.266	-1.547	50	0		BAAARL
O=C([O-])[C@@H](O)CC(=O)C[C@H](O)C(=O)[O-]	ZINC000071773889	182023543	/nfs/dbraw/zinc/02/35/43/182023543.db2.gz	BEQDPUDLMDERHR-WHFBIAKZSA-N	-2	0	206.150	-1.773	50	0		BAAARL
O=C([O-])[C@H](O)CC(=O)C[C@H](O)C(=O)[O-]	ZINC000071773890	182023383	/nfs/dbraw/zinc/02/33/83/182023383.db2.gz	BEQDPUDLMDERHR-SYDPRGILSA-N	-2	0	206.150	-1.773	50	0		BAAARL
O=C([O-])[C@H](O)CC(=O)C[C@@H](O)C(=O)[O-]	ZINC000071773891	182012652	/nfs/dbraw/zinc/01/26/52/182012652.db2.gz	BEQDPUDLMDERHR-RFZPGFLSSA-N	-2	0	206.150	-1.773	50	0		BAAARL
O=C([O-])/C=C/C(=O)NCC(=O)NCC(=O)[O-]	ZINC000075249927	356913509	/nfs/dbraw/zinc/91/35/09/356913509.db2.gz	WDVGOPDODFJHFS-OWOJBTEDSA-N	-2	0	230.176	-2.056	50	0		BAAARL
C[C@H](O)[C@H](NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000075283655	356938702	/nfs/dbraw/zinc/93/87/02/356938702.db2.gz	YRDOGVNXYYUAGG-IMJSIDKUSA-N	-2	0	213.126	-1.455	50	0		BAAARL
C[C@@H](O)[C@H](NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000075283656	356938867	/nfs/dbraw/zinc/93/88/67/356938867.db2.gz	YRDOGVNXYYUAGG-DMTCNVIQSA-N	-2	0	213.126	-1.455	50	0		BAAARL
C[C@H](O)[C@@H](NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000075283659	356938920	/nfs/dbraw/zinc/93/89/20/356938920.db2.gz	YRDOGVNXYYUAGG-IUYQGCFVSA-N	-2	0	213.126	-1.455	50	0		BAAARL
C[C@@H](O)[C@@H](NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000075283661	356938496	/nfs/dbraw/zinc/93/84/96/356938496.db2.gz	YRDOGVNXYYUAGG-QWWZWVQMSA-N	-2	0	213.126	-1.455	50	0		BAAARL
O=C([O-])[C@@H]1CCN(C(=O)c2nn[nH]n2)C1	ZINC000087440238	384793477	/nfs/dbraw/zinc/79/34/77/384793477.db2.gz	HKOOIFDFJQISNA-SCSAIBSYSA-N	-2	0	211.181	-1.254	50	0		BAAARL
O=C([O-])[C@H]1CCN(C(=O)c2nn[nH]n2)C1	ZINC000087440240	384795402	/nfs/dbraw/zinc/79/54/02/384795402.db2.gz	HKOOIFDFJQISNA-BYPYZUCNSA-N	-2	0	211.181	-1.254	50	0		BAAARL
C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000100029384	574417214	/nfs/dbraw/zinc/41/72/14/574417214.db2.gz	KNYGWWDTPGSEPD-LFRDXLMFSA-N	-2	0	244.136	-2.233	50	0	endogenous,in-vitro	BAAARL
CC(=O)CC(=O)C1C(=O)NC(=O)N=C1[O-]	ZINC000100329450	188158330	/nfs/dbraw/zinc/15/83/30/188158330.db2.gz	IBHCWZLZHFCJQV-UHFFFAOYSA-N	-2	0	212.161	-1.483	50	0		BAAARL
[NH3+][C@]1(C(=O)[O-])C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000100763462	181603466	/nfs/dbraw/zinc/60/34/66/181603466.db2.gz	FERIKTBTNCSGJS-KIGHRTHISA-N	-2	0	217.177	-1.036	50	0	in-vitro	BAAARL
O=C([O-])C1[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000261492795	385814234	/nfs/dbraw/zinc/81/42/34/385814234.db2.gz	CURBACXRQKTCKZ-KABNFZCHSA-N	-4	0	232.144	-1.197	50	0		BAAARL